ChemDB: Chemical Search
Download
Chemical ID: 4791314
Chemical ID:
4791314
Name [?]:
isopropyl 2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES [?]:
CC(C)OC(=O)CSc1nnc(n1c2ccccc2)c3ccccc3Cl
InChi [?]:
InChI=1/C19H18ClN3O2S/c1-13(2)25-17(24)12-26-19-22-21-18(15-10-6-7-11-16(15)20)23(19)14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,16,18,22,23,15,19,21,24,7,2,14,20,25,5,12,9,26,11,10,13,6,4,8/E:(1,2)(4,5)(8,9)/rA:26nCCCOCOCSCNNCNCCCCCCCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s12;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18ClN3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4537 |
Area: | 599.311 |
Solvation: | -2.52909 |
Coulombic: | -33.6299 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.884 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.57 |
LogP (Chemaxon): | 4.47 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|